CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195377 (2538083)

Formula C₁₉H₁₉NO₄

MW 325.36

InChIKey HUZHRSFOJHVTSK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.6313

PSA 64.63

MR 93.5452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.73393

PM7_Total_Energy_ev -3956.41475

PM7_Electronic_Energy_ev -27599.68654

PM7_Dipole_Debye 7.84519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 363.87

PM7_COSMO_Volue_cubic_ang 394.64

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.9628174123337363

OPENEYE_Name ~{N}-[4-[(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]acetamide

SMILES c1cc(c(c(c1)OC)OC)C=CC(=O)c2ccc(cc2)NC(=O)C

Canonical_SMILES COc1c(cccc1OC)/C=C/C(=O)c1ccc(cc1)NC(=O)C

InChI 1/C19H19NO4/c1-13(21)20-16-10-7-14(8-11-16)17(22)12-9-15-5-4-6-18(23-2)19(15)24-3/h4-12H,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H19NO4/c1-13(21)20-16-10-7-14(8-11-16)17(22)12-9-15-5-4-6-18(23-2)19(15)24-3/h4-12H,1-3H3,(H,20,21)/b12-9+

AuxInfo 1/1/N:17,18,19,1,2,7,3,4,13,5,6,14,16,8,9,10,15,11,12,20,22,21,23,24/E:(7,8)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s3d4;s2;s5d6;d7;d9s11;s9;w13;s8s14;;s16;;;s10s16;d15;d16;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.8675,.4975,0;-3.2568,4.6182,0;-4.9918,4.613,0;-3.2598,5.6234,0;-4.9948,5.6182,0;.8675,.4975,0;-4.1228,4.1181,0;-.8675,1.5027,0;-4.1288,6.1285,0;.8675,1.5027,0;0,2.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;-4.1177,2.3681,0;-3.2672,7.631,0;-3.2701,8.631,0;1.7379,3.0001,0;-.866,3.5104,0;-4.1317,7.1285,0;-4.9822,1.8656,0;-2.3997,7.1336,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-2.8234,4.3688,0;-5.4237,4.3611,0;-2.8267,5.8734,0;-5.4292,5.8657,0;1.3001,.2469,0;-2.3871,2.8732,0;-3.2487,1.3707,0;-2.7701,8.6325,0;-3.7701,8.6296,0;-3.2716,9.131,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-4.5655,7.3772,0;

Duplicates CHEMBL5195377

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195377.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195377.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195377.sdf

Formula	C₁₉H₁₉NO₄
MW	325.36
InChIKey	HUZHRSFOJHVTSK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.6313
PSA	64.63
MR	93.5452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.73393
PM7_Total_Energy_ev	-3956.41475
PM7_Electronic_Energy_ev	-27599.68654
PM7_Dipole_Debye	7.84519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	363.87
PM7_COSMO_Volue_cubic_ang	394.64
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.9628174123337363
OPENEYE_Name	~{N}-[4-[(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILES	c1cc(c(c(c1)OC)OC)C=CC(=O)c2ccc(cc2)NC(=O)C
Canonical_SMILES	COc1c(cccc1OC)/C=C/C(=O)c1ccc(cc1)NC(=O)C
InChI	1/C19H19NO4/c1-13(21)20-16-10-7-14(8-11-16)17(22)12-9-15-5-4-6-18(23-2)19(15)24-3/h4-12H,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H19NO4/c1-13(21)20-16-10-7-14(8-11-16)17(22)12-9-15-5-4-6-18(23-2)19(15)24-3/h4-12H,1-3H3,(H,20,21)/b12-9+
AuxInfo	1/1/N:17,18,19,1,2,7,3,4,13,5,6,14,16,8,9,10,15,11,12,20,22,21,23,24/E:(7,8)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s3d4;s2;s5d6;d7;d9s11;s9;w13;s8s14;;s16;;;s10s16;d15;d16;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.8675,.4975,0;-3.2568,4.6182,0;-4.9918,4.613,0;-3.2598,5.6234,0;-4.9948,5.6182,0;.8675,.4975,0;-4.1228,4.1181,0;-.8675,1.5027,0;-4.1288,6.1285,0;.8675,1.5027,0;0,2.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;-4.1177,2.3681,0;-3.2672,7.631,0;-3.2701,8.631,0;1.7379,3.0001,0;-.866,3.5104,0;-4.1317,7.1285,0;-4.9822,1.8656,0;-2.3997,7.1336,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-2.8234,4.3688,0;-5.4237,4.3611,0;-2.8267,5.8734,0;-5.4292,5.8657,0;1.3001,.2469,0;-2.3871,2.8732,0;-3.2487,1.3707,0;-2.7701,8.6325,0;-3.7701,8.6296,0;-3.2716,9.131,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-4.5655,7.3772,0;
Duplicates	CHEMBL5195377
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195377.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195377.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195377.sdf